methyl N-[4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(cyclopropylmethoxy)acetyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-2-pyridinyl]carbamate

C24H29N5O4 — CID 168929746

IUPACmethyl N-[4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(cyclopropylmethoxy)acetyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(C(/C=C(\N)c2cc(NC(=O)COCC3CC3)ccc2C)=C/N)ccn1
InChIInChI=1S/C24H29N5O4/c1-15-3-6-19(28-23(30)14-33-13-16-4-5-16)11-20(15)21(26)9-18(12-25)17-7-8-27-22(10-17)29-24(31)32-2/h3,6-12,16H,4-5,13-14,25-26H2,1-2H3,(H,28,30)(H,27,29,31)/b18-12+,21-9-
InChIKeyPMYCOJKHOWENMJ-TUWGSAJISA-N
MW451.53 g/mol
LogP3.23
Rot. Bonds9

About methyl N-[4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(cyclopropylmethoxy)acetyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-2-pyridinyl]carbamate

methyl N-[4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(cyclopropylmethoxy)acetyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-2-pyridinyl]carbamate (PubChem CID 168929746) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is methyl N-[4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(cyclopropylmethoxy)acetyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(cyclopropylmethoxy)acetyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-2-pyridinyl]carbamate
PubChem CID168929746
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Namemethyl N-[4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(cyclopropylmethoxy)acetyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(C(/C=C(\N)c2cc(NC(=O)COCC3CC3)ccc2C)=C/N)ccn1
InChIInChI=1S/C24H29N5O4/c1-15-3-6-19(28-23(30)14-33-13-16-4-5-16)11-20(15)21(26)9-18(12-25)17-7-8-27-22(10-17)29-24(31)32-2/h3,6-12,16H,4-5,13-14,25-26H2,1-2H3,(H,28,30)(H,27,29,31)/b18-12+,21-9-
InChIKeyPMYCOJKHOWENMJ-TUWGSAJISA-N
XLogP3.23
TPSA141.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(2-methoxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide
CID 168930652
2-(cyclopropylmethoxy)-N-[4-(1H-pyrazol-5-yl)phenyl]acetamide
CID 51081144
(4-prop-2-enylcyclohexyl)methyl N-[2-methyl-5-[(4-prop-2-enylcyclohexyl)methoxycarbonylamino]phenyl]carbamate
CID 146341802
2-(cyclopropylmethoxy)-N-pyrazin-2-ylacetamide
CID 86794489
N-(3-amino-4-methylphenyl)-2-(oxolan-2-ylmethoxy)acetamide
CID 43376615
2-(carbamothioylamino)-N-(cyclopropylmethyl)pyridine-4-carboxamide
CID 167030632
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2497885
N-(3-chloro-4-methylphenyl)-2-[[(3R)-oxolan-3-yl]methoxy]acetamide
CID 95346415
2,2,2-trichloroethyl N-[3-[2-[2-(methoxycarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]carbamate
CID 168928456
ethyl 4-[[4-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 109174231
2-(cyclopropylmethoxy)-N-(4,6-dimethyl-2-pyridinyl)acetamide
CID 136516820
2-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethoxy]acetic acid
CID 79235104

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(cyclopropylmethoxy)acetyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(cyclopropylmethoxy)acetyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-2-pyridinyl]carbamate (CID 168929746) is methyl N-[4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(cyclopropylmethoxy)acetyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(cyclopropylmethoxy)acetyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(cyclopropylmethoxy)acetyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(C(/C=C(\N)c2cc(NC(=O)COCC3CC3)ccc2C)=C/N)ccn1.
What is the InChIKey of methyl N-[4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(cyclopropylmethoxy)acetyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-2-pyridinyl]carbamate?
The InChIKey is PMYCOJKHOWENMJ-TUWGSAJISA-N. The full InChI is InChI=1S/C24H29N5O4/c1-15-3-6-19(28-23(30)14-33-13-16-4-5-16)11-20(15)21(26)9-18(12-25)17-7-8-27-22(10-17)29-24(31)32-2/h3,6-12,16H,4-5,13-14,25-26H2,1-2H3,(H,28,30)(H,27,29,31)/b18-12+,21-9-.
What are the key properties of methyl N-[4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(cyclopropylmethoxy)acetyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-2-pyridinyl]carbamate?
methyl N-[4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(cyclopropylmethoxy)acetyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-2-pyridinyl]carbamate has a molecular weight of 451.53 g/mol, XLogP of 3.23, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(cyclopropylmethoxy)acetyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 168929746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).