N-[3-(aminomethyl)pentan-3-yl]-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide

C22H30N4O3 — CID 119569555

IUPACN-[3-(aminomethyl)pentan-3-yl]-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide
SMILESCCC(CC)(CN)NC(=O)CC(NC(N)=O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H30N4O3/c1-3-22(4-2,15-23)26-20(27)14-19(25-21(24)28)16-9-8-12-18(13-16)29-17-10-6-5-7-11-17/h5-13,19H,3-4,14-15,23H2,1-2H3,(H,26,27)(H3,24,25,28)
InChIKeyKFHPURRDVOVQJD-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.21
Rot. Bonds10

About N-[3-(aminomethyl)pentan-3-yl]-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide

N-[3-(aminomethyl)pentan-3-yl]-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide (PubChem CID 119569555) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide
PubChem CID119569555
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide
SMILESCCC(CC)(CN)NC(=O)CC(NC(N)=O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H30N4O3/c1-3-22(4-2,15-23)26-20(27)14-19(25-21(24)28)16-9-8-12-18(13-16)29-17-10-6-5-7-11-17/h5-13,19H,3-4,14-15,23H2,1-2H3,(H,26,27)(H3,24,25,28)
InChIKeyKFHPURRDVOVQJD-UHFFFAOYSA-N
XLogP3.21
TPSA119.47 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-amino-2-methylpropan-2-yl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide;hydrochloride
CID 119522332
N-(2-amino-2-ethylbutyl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide
CID 119640789
N-(3-aminobutyl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide
CID 119496074
N-(1-aminopropan-2-yl)-3-(carbamoylamino)-N-methyl-3-(3-phenoxyphenyl)propanamide;hydrochloride
CID 119582328
(3R)-3-(carbamoylamino)-N-(4-ethylphenyl)-3-(3-phenoxyphenyl)propanamide
CID 9213620
(3S)-3-(carbamoylamino)-N-cyclopentyl-3-(3-phenoxyphenyl)propanamide
CID 9215141
(3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)-N-piperidin-1-ylpropanamide
CID 9271549
3-(carbamoylamino)-N-[3-(methylamino)propyl]-3-(3-phenoxyphenyl)propanamide
CID 119430711
(2-amino-2-oxoethyl) (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
CID 8008898
3-(carbamoylamino)-N-(2-methylcyclohexyl)-3-(3-phenoxyphenyl)propanamide
CID 43005467
(3R)-3-(carbamoylamino)-N-(3-chlorophenyl)-3-(3-phenoxyphenyl)propanamide
CID 9412253
(3S)-3-(carbamoylamino)-N-(3-methylsulfanylphenyl)-3-(3-phenoxyphenyl)propanamide
CID 9402974

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide (CID 119569555) is N-[3-(aminomethyl)pentan-3-yl]-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide is CCC(CC)(CN)NC(=O)CC(NC(N)=O)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide?
The InChIKey is KFHPURRDVOVQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-3-22(4-2,15-23)26-20(27)14-19(25-21(24)28)16-9-8-12-18(13-16)29-17-10-6-5-7-11-17/h5-13,19H,3-4,14-15,23H2,1-2H3,(H,26,27)(H3,24,25,28).
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide?
N-[3-(aminomethyl)pentan-3-yl]-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide has a molecular weight of 398.51 g/mol, XLogP of 3.21, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide is sourced from PubChem (CID 119569555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).