4-(aminomethyl)-N-[(2S)-1-oxo-3-(3-phenoxyphenyl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide

C28H32N4O3 — CID 70091229

IUPAC4-(aminomethyl)-N-[(2S)-1-oxo-3-(3-phenoxyphenyl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)N[C@@H](Cc2cccc(Oc3ccccc3)c2)C(=O)Nc2ccncc2)CC1
InChIInChI=1S/C28H32N4O3/c29-19-20-9-11-22(12-10-20)27(33)32-26(28(34)31-23-13-15-30-16-14-23)18-21-5-4-8-25(17-21)35-24-6-2-1-3-7-24/h1-8,13-17,20,22,26H,9-12,18-19,29H2,(H,32,33)(H,30,31,34)/t20?,22?,26-/m0/s1
InChIKeyQZWHRYKNZDPPOY-UXNJHFGPSA-N
MW472.59 g/mol
LogP4.30
Rot. Bonds9

About 4-(aminomethyl)-N-[(2S)-1-oxo-3-(3-phenoxyphenyl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[(2S)-1-oxo-3-(3-phenoxyphenyl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide (PubChem CID 70091229) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-1-oxo-3-(3-phenoxyphenyl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(2S)-1-oxo-3-(3-phenoxyphenyl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide
PubChem CID70091229
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name4-(aminomethyl)-N-[(2S)-1-oxo-3-(3-phenoxyphenyl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)N[C@@H](Cc2cccc(Oc3ccccc3)c2)C(=O)Nc2ccncc2)CC1
InChIInChI=1S/C28H32N4O3/c29-19-20-9-11-22(12-10-20)27(33)32-26(28(34)31-23-13-15-30-16-14-23)18-21-5-4-8-25(17-21)35-24-6-2-1-3-7-24/h1-8,13-17,20,22,26H,9-12,18-19,29H2,(H,32,33)(H,30,31,34)/t20?,22?,26-/m0/s1
InChIKeyQZWHRYKNZDPPOY-UXNJHFGPSA-N
XLogP4.30
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-[1-(4-carbamimidoylanilino)-1-oxo-3-(3-phenoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide
CID 14673176
4-(aminomethyl)-N-[3-[3-(3-chloro-2-nitrophenoxy)phenyl]-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide
CID 18635236
2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid
CID 57242262
N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]cyclopropanecarboxamide
CID 67009931
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54457720
4-(aminomethyl)-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 14837094
2-(carbamoylamino)-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 18160503
N-[(2S)-1-(6-aminohexylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 10929303
(2R)-N-cyclopropyl-3-phenyl-2-(pyridin-4-ylcarbamoylamino)propanamide
CID 94798428
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713
4-[(3-pyridin-4-yloxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674496
4-(aminomethyl)-N-[(2S)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide
CID 144813486

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2S)-1-oxo-3-(3-phenoxyphenyl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[(2S)-1-oxo-3-(3-phenoxyphenyl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide (CID 70091229) is 4-(aminomethyl)-N-[(2S)-1-oxo-3-(3-phenoxyphenyl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(2S)-1-oxo-3-(3-phenoxyphenyl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[(2S)-1-oxo-3-(3-phenoxyphenyl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide is NCC1CCC(C(=O)N[C@@H](Cc2cccc(Oc3ccccc3)c2)C(=O)Nc2ccncc2)CC1.
What is the InChIKey of 4-(aminomethyl)-N-[(2S)-1-oxo-3-(3-phenoxyphenyl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is QZWHRYKNZDPPOY-UXNJHFGPSA-N. The full InChI is InChI=1S/C28H32N4O3/c29-19-20-9-11-22(12-10-20)27(33)32-26(28(34)31-23-13-15-30-16-14-23)18-21-5-4-8-25(17-21)35-24-6-2-1-3-7-24/h1-8,13-17,20,22,26H,9-12,18-19,29H2,(H,32,33)(H,30,31,34)/t20?,22?,26-/m0/s1.
What are the key properties of 4-(aminomethyl)-N-[(2S)-1-oxo-3-(3-phenoxyphenyl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[(2S)-1-oxo-3-(3-phenoxyphenyl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(2S)-1-oxo-3-(3-phenoxyphenyl)-1-(pyridin-4-ylamino)propan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 70091229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).