(2S)-2-[[2-(dimethylamino)-4-pyridinyl]methylcarbamoylamino]-N-(furan-2-ylmethyl)propanamide

C17H23N5O3 — CID 95325845

IUPAC(2S)-2-[[2-(dimethylamino)-4-pyridinyl]methylcarbamoylamino]-N-(furan-2-ylmethyl)propanamide
SMILESC[C@H](NC(=O)NCc1ccnc(N(C)C)c1)C(=O)NCc1ccco1
InChIInChI=1S/C17H23N5O3/c1-12(16(23)19-11-14-5-4-8-25-14)21-17(24)20-10-13-6-7-18-15(9-13)22(2)3/h4-9,12H,10-11H2,1-3H3,(H,19,23)(H2,20,21,24)/t12-/m0/s1
InChIKeyJVFBRMYAIQBUGU-LBPRGKRZSA-N
MW345.40 g/mol
LogP1.24
Rot. Bonds7

About (2S)-2-[[2-(dimethylamino)-4-pyridinyl]methylcarbamoylamino]-N-(furan-2-ylmethyl)propanamide

(2S)-2-[[2-(dimethylamino)-4-pyridinyl]methylcarbamoylamino]-N-(furan-2-ylmethyl)propanamide (PubChem CID 95325845) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S)-2-[[2-(dimethylamino)-4-pyridinyl]methylcarbamoylamino]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(dimethylamino)-4-pyridinyl]methylcarbamoylamino]-N-(furan-2-ylmethyl)propanamide
PubChem CID95325845
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name(2S)-2-[[2-(dimethylamino)-4-pyridinyl]methylcarbamoylamino]-N-(furan-2-ylmethyl)propanamide
SMILESC[C@H](NC(=O)NCc1ccnc(N(C)C)c1)C(=O)NCc1ccco1
InChIInChI=1S/C17H23N5O3/c1-12(16(23)19-11-14-5-4-8-25-14)21-17(24)20-10-13-6-7-18-15(9-13)22(2)3/h4-9,12H,10-11H2,1-3H3,(H,19,23)(H2,20,21,24)/t12-/m0/s1
InChIKeyJVFBRMYAIQBUGU-LBPRGKRZSA-N
XLogP1.24
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
CID 75379962
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea
CID 71894772
2-(furan-2-ylmethylcarbamoylamino)propanoic acid
CID 4273789
1-[[6-(dimethylamino)-3-pyridinyl]methyl]-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea
CID 94029340
1-(furan-2-ylmethyl)-3-propan-2-ylurea
CID 819269
methyl 2-(furan-2-ylmethylcarbamoylamino)propanoate
CID 4265713
1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea
CID 94029328
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea
CID 86994177
(2R)-2-[3-(2,4-dimethylphenyl)propanoylamino]-N-(furan-2-ylmethyl)propanamide
CID 94812450
1-[(2R)-1-(furan-2-yl)propan-2-yl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea
CID 94030410
2-[1-(dimethylamino)propan-2-ylamino]-N-(furan-2-ylmethyl)propanamide
CID 82938141
(2S)-N-(furan-2-ylmethyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 110348304

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(dimethylamino)-4-pyridinyl]methylcarbamoylamino]-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of (2S)-2-[[2-(dimethylamino)-4-pyridinyl]methylcarbamoylamino]-N-(furan-2-ylmethyl)propanamide (CID 95325845) is (2S)-2-[[2-(dimethylamino)-4-pyridinyl]methylcarbamoylamino]-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(dimethylamino)-4-pyridinyl]methylcarbamoylamino]-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-[[2-(dimethylamino)-4-pyridinyl]methylcarbamoylamino]-N-(furan-2-ylmethyl)propanamide is C[C@H](NC(=O)NCc1ccnc(N(C)C)c1)C(=O)NCc1ccco1.
What is the InChIKey of (2S)-2-[[2-(dimethylamino)-4-pyridinyl]methylcarbamoylamino]-N-(furan-2-ylmethyl)propanamide?
The InChIKey is JVFBRMYAIQBUGU-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-12(16(23)19-11-14-5-4-8-25-14)21-17(24)20-10-13-6-7-18-15(9-13)22(2)3/h4-9,12H,10-11H2,1-3H3,(H,19,23)(H2,20,21,24)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(dimethylamino)-4-pyridinyl]methylcarbamoylamino]-N-(furan-2-ylmethyl)propanamide?
(2S)-2-[[2-(dimethylamino)-4-pyridinyl]methylcarbamoylamino]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 345.40 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(dimethylamino)-4-pyridinyl]methylcarbamoylamino]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 95325845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).