N-[2-(butan-2-ylcarbamoyl)butyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide

C35H52N4O4 — CID 166778017

IUPACN-[2-(butan-2-ylcarbamoyl)butyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
SMILESCCC(C)NC(=O)C(CC)CNC(=O)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(N(CC)C2CCOCC2)c1C
InChIInChI=1S/C35H52N4O4/c1-6-25(4)37-34(40)28(7-2)23-36-35(41)32-21-30(22-33(26(32)5)39(8-3)31-13-17-42-18-14-31)29-11-9-27(10-12-29)24-38-15-19-43-20-16-38/h9-12,21-22,25,28,31H,6-8,13-20,23-24H2,1-5H3,(H,36,41)(H,37,40)
InChIKeyPIYGQWYAIDXUFH-UHFFFAOYSA-N
MW592.83 g/mol
LogP5.17
Rot. Bonds13

About N-[2-(butan-2-ylcarbamoyl)butyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide

N-[2-(butan-2-ylcarbamoyl)butyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (PubChem CID 166778017) has the molecular formula C35H52N4O4 and a molecular weight of 592.83 g/mol. Its IUPAC name is N-[2-(butan-2-ylcarbamoyl)butyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[2-(butan-2-ylcarbamoyl)butyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
PubChem CID166778017
Molecular FormulaC35H52N4O4
Molecular Weight592.83 g/mol
Exact Mass592.40
IUPAC NameN-[2-(butan-2-ylcarbamoyl)butyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
SMILESCCC(C)NC(=O)C(CC)CNC(=O)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(N(CC)C2CCOCC2)c1C
InChIInChI=1S/C35H52N4O4/c1-6-25(4)37-34(40)28(7-2)23-36-35(41)32-21-30(22-33(26(32)5)39(8-3)31-13-17-42-18-14-31)29-11-9-27(10-12-29)24-38-15-19-43-20-16-38/h9-12,21-22,25,28,31H,6-8,13-20,23-24H2,1-5H3,(H,36,41)(H,37,40)
InChIKeyPIYGQWYAIDXUFH-UHFFFAOYSA-N
XLogP5.17
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.83
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,6-dimethyl-4-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 76902142
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(8-methyl-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-5-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 118255956
N-[(Z)-2-(ethylcarbamoyl)-3-methylpent-2-en-4-ynyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 165394769
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propan-2-yl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 118256014
N-[(4,6-dimethyl-1-nonyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 167164845
N-[(7-ethyl-1-methyl-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 91826221
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 70872589
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(piperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 70872340
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[(1,1-dioxothian-4-yl)-ethylamino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 89086593
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl-[4-(methylamino)cyclohexyl]amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide;ethane
CID 162283960
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-2-methylbenzamide
CID 70874912
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]benzamide
CID 126487192

Frequently Asked Questions

What is the IUPAC name of N-[2-(butan-2-ylcarbamoyl)butyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?
The IUPAC name of N-[2-(butan-2-ylcarbamoyl)butyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (CID 166778017) is N-[2-(butan-2-ylcarbamoyl)butyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.
What is the SMILES notation for N-[2-(butan-2-ylcarbamoyl)butyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?
The canonical SMILES for N-[2-(butan-2-ylcarbamoyl)butyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is CCC(C)NC(=O)C(CC)CNC(=O)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(N(CC)C2CCOCC2)c1C.
What is the InChIKey of N-[2-(butan-2-ylcarbamoyl)butyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?
The InChIKey is PIYGQWYAIDXUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N4O4/c1-6-25(4)37-34(40)28(7-2)23-36-35(41)32-21-30(22-33(26(32)5)39(8-3)31-13-17-42-18-14-31)29-11-9-27(10-12-29)24-38-15-19-43-20-16-38/h9-12,21-22,25,28,31H,6-8,13-20,23-24H2,1-5H3,(H,36,41)(H,37,40).
What are the key properties of N-[2-(butan-2-ylcarbamoyl)butyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?
N-[2-(butan-2-ylcarbamoyl)butyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide has a molecular weight of 592.83 g/mol, XLogP of 5.17, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(butan-2-ylcarbamoyl)butyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 166778017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).