N-[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]phenyl]-3-methylbutanamide

C18H27N3O3 — CID 120785588

IUPACN-[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)C(N)C2CCOCC2)cc1
InChIInChI=1S/C18H27N3O3/c1-12(2)11-16(22)20-14-3-5-15(6-4-14)21-18(23)17(19)13-7-9-24-10-8-13/h3-6,12-13,17H,7-11,19H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyFMHIRVXVVODOSQ-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.36
Rot. Bonds6

About N-[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]phenyl]-3-methylbutanamide

N-[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]phenyl]-3-methylbutanamide (PubChem CID 120785588) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is N-[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]phenyl]-3-methylbutanamide
PubChem CID120785588
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC NameN-[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)C(N)C2CCOCC2)cc1
InChIInChI=1S/C18H27N3O3/c1-12(2)11-16(22)20-14-3-5-15(6-4-14)21-18(23)17(19)13-7-9-24-10-8-13/h3-6,12-13,17H,7-11,19H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyFMHIRVXVVODOSQ-UHFFFAOYSA-N
XLogP2.36
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-2-(oxan-4-yl)acetamide
CID 120800496
2-amino-2-(oxan-4-yl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]acetamide
CID 120785656
N-[4-(3-methylbutanoylamino)phenyl]oxane-4-carboxamide
CID 30753597
2-amino-2-(oxan-4-yl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]acetamide;hydrochloride
CID 120785655
N-[4-(acetamidomethyl)phenyl]-2-amino-2-(oxan-4-yl)acetamide
CID 120792716
3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-(4-bromophenyl)propanamide
CID 120788882
2-amino-2-(oxan-4-yl)-N-(4-pentylphenyl)acetamide
CID 120784146
2-amino-N-[2-(4-bromoanilino)-2-oxoethyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120788785
2-amino-N-[4-(4-ethoxyphenoxy)phenyl]-2-(oxan-4-yl)acetamide
CID 120783556
3-amino-N-[4-(oxan-4-ylamino)phenyl]butanamide
CID 119873635
4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-propylbenzamide;hydrochloride
CID 120788869
2-amino-2-(oxan-4-yl)-N-[4-(oxan-4-ylmethoxy)phenyl]acetamide;hydrochloride
CID 120794059

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]phenyl]-3-methylbutanamide (CID 120785588) is N-[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(NC(=O)C(N)C2CCOCC2)cc1.
What is the InChIKey of N-[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]phenyl]-3-methylbutanamide?
The InChIKey is FMHIRVXVVODOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-12(2)11-16(22)20-14-3-5-15(6-4-14)21-18(23)17(19)13-7-9-24-10-8-13/h3-6,12-13,17H,7-11,19H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N-[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]phenyl]-3-methylbutanamide?
N-[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]phenyl]-3-methylbutanamide has a molecular weight of 333.43 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 120785588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).