N-[3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-4-methylphenyl]-2-methylpropanamide

C20H27N5O2 — CID 47041615

IUPACN-[3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-4-methylphenyl]-2-methylpropanamide
SMILESCc1ccc(NC(=O)C(C)C)cc1NC(=O)NCc1cccnc1N(C)C
InChIInChI=1S/C20H27N5O2/c1-13(2)19(26)23-16-9-8-14(3)17(11-16)24-20(27)22-12-15-7-6-10-21-18(15)25(4)5/h6-11,13H,12H2,1-5H3,(H,23,26)(H2,22,24,27)
InChIKeyKLHHARYIKQCUDC-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.37
Rot. Bonds6

About N-[3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-4-methylphenyl]-2-methylpropanamide

N-[3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-4-methylphenyl]-2-methylpropanamide (PubChem CID 47041615) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-4-methylphenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-4-methylphenyl]-2-methylpropanamide
PubChem CID47041615
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC NameN-[3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-4-methylphenyl]-2-methylpropanamide
SMILESCc1ccc(NC(=O)C(C)C)cc1NC(=O)NCc1cccnc1N(C)C
InChIInChI=1S/C20H27N5O2/c1-13(2)19(26)23-16-9-8-14(3)17(11-16)24-20(27)22-12-15-7-6-10-21-18(15)25(4)5/h6-11,13H,12H2,1-5H3,(H,23,26)(H2,22,24,27)
InChIKeyKLHHARYIKQCUDC-UHFFFAOYSA-N
XLogP3.37
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-2,6-dimethylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea
CID 55748072
methyl 3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]benzoate
CID 47040079
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 94029130
2-methyl-N-[4-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methylcarbamoylamino]phenyl]propanamide
CID 55743101
N-[2-methyl-5-[(2-pyrazol-1-yl-3-pyridinyl)methylcarbamoylamino]phenyl]acetamide
CID 55745163
2-methyl-N-[4-methyl-3-(propan-2-ylcarbamoylamino)phenyl]propanamide
CID 47041621
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(1R)-1-(5-methylfuran-2-yl)ethyl]urea
CID 94028479
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[3-(2-methoxyethoxymethyl)phenyl]urea
CID 55820188
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-methoxy-4-methylbenzamide
CID 42195214
N-[3-(3-aminopropanoylamino)-4-methylphenyl]-2-methylpropanamide
CID 82034485
(2R)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-ethoxypropanamide
CID 94775944
3-amino-N-[[2-(dimethylamino)-3-pyridinyl]methyl]butanamide;dihydrochloride
CID 119850372

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-4-methylphenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-4-methylphenyl]-2-methylpropanamide (CID 47041615) is N-[3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-4-methylphenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-4-methylphenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-4-methylphenyl]-2-methylpropanamide is Cc1ccc(NC(=O)C(C)C)cc1NC(=O)NCc1cccnc1N(C)C.
What is the InChIKey of N-[3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-4-methylphenyl]-2-methylpropanamide?
The InChIKey is KLHHARYIKQCUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-13(2)19(26)23-16-9-8-14(3)17(11-16)24-20(27)22-12-15-7-6-10-21-18(15)25(4)5/h6-11,13H,12H2,1-5H3,(H,23,26)(H2,22,24,27).
What are the key properties of N-[3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-4-methylphenyl]-2-methylpropanamide?
N-[3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-4-methylphenyl]-2-methylpropanamide has a molecular weight of 369.47 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(dimethylamino)-3-pyridinyl]methylcarbamoylamino]-4-methylphenyl]-2-methylpropanamide is sourced from PubChem (CID 47041615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).